| 1 | M | 52.6 | Low | 72.7 | Confident | 238 Ų | 238 | 136.1 Ų | 136.1 | 100% | 1.172 | 68% | 0.684 | S | S | * | * | | | | 0 | 115.7 | 0 | -155.1 | 177.4 | -171.3 | 0 | 0 | 105.4 | S3 | M1-S3 PolarHBondContact O-N 3.2Å; M1-S3 VanDerWaalsContact O-N 3.12Å |
| 2 | Y | 58.5 | Low | 73.7 | Confident | 228 Ų | 228 | 134 Ų | 134 | 89% | 0.894 | 68% | 0.677 | S | S | * | * | | | trans | -69.9 | 109.2 | -176.7 | -61.7 | -79.1 | 0 | 0 | 0 | 108.1 | L4 | Y2-L4 PolarHBondContact O-N 2.94Å; Y2-L4 VanDerWaalsContact O-N 3.08Å |
| 3 | S | 66.5 | Low | 74.6 | Confident | 90 Ų | 90 | 132.2 Ų | 132.2 | 63% | 0.629 | 67% | 0.67 | S | S | * | * | | | trans | -71.3 | 100.6 | 177.1 | 49.8 | 0 | 0 | 0 | 0 | 108.2 | M1 D5 | M1-S3 PolarHBondContact O-N 3.2Å; M1-S3 VanDerWaalsContact O-N 3.12Å; S3-D5 PolarHBondContact O-N 3.09Å |
| 4 | L | 74 | Confident | 75.2 | Confident | 86 Ų | 86 | 127.9 Ų | 127.9 | 45% | 0.45 | 65% | 0.649 | S | S | . | * | | | trans | -76.7 | -1.3 | 165.4 | -64.9 | 175.8 | 0 | 0 | 0 | 111.7 | Y2 R6 V7 V16 | Y2-L4 PolarHBondContact O-N 2.94Å; Y2-L4 VanDerWaalsContact O-N 3.08Å; L4-R6 PolarHBondContact O-N 2.86Å; L4-V7 HydrophobicContact CB-CG2 4.43Å; L4-V7 HydrophobicContact CD2-CG2 3.83Å; L4-V7 PolarHBondContact O-N 3.49Å; L4-V16 HydrophobicContact CB-CG2 4.09Å; L4-V16 HydrophobicContact CD1-CG2 4.5Å |
| 5 | D | 67.2 | Low | 75.7 | Confident | 128 Ų | 128 | 131.1 Ų | 131.1 | 68% | 0.684 | 66% | 0.66 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -57.1 | 96.5 | 171.8 | -48.7 | -17.7 | 0 | 0 | 0 | 108.1 | S3 | S3-D5 PolarHBondContact O-N 3.09Š|
| 6 | R | 67.6 | Low | 76.1 | Confident | 215 Ų | 215 | 128.2 Ų | 128.2 | 81% | 0.811 | 65% | 0.651 | S | S | * | * | T | Hydrogen-bonded Turn | trans | 88.6 | 38 | 177.9 | -44.8 | 157.3 | -167.9 | -159.2 | 1.6 | 116.6 | L4 N8 | L4-R6 PolarHBondContact O-N 2.86Å; R6-N8 PolarHBondContact O-N 2.8Å |
| 7 | V | 78.3 | Confident | 76.7 | Confident | 56 Ų | 56 | 130.9 Ų | 130.9 | 34% | 0.339 | 66% | 0.661 | S | S | . | * | | | trans | -72.8 | 120.8 | 163.3 | 176.7 | 0 | 0 | 0 | 0 | 109.2 | L4 F9 L14 | L4-V7 HydrophobicContact CB-CG2 4.43Å; L4-V7 HydrophobicContact CD2-CG2 3.83Å; L4-V7 PolarHBondContact O-N 3.49Å; V7-F9 PolarHBondContact O-N 2.84Å; V7-L14 HydrophobicContact CB-CB 4.29Å; V7-L14 HydrophobicContact CB-CD2 4.44Å; V7-L14 WeakPolarHBondContact O-CB 3.44Å; V7-L14 PolarHBondContact O-N 3.39Å |
| 8 | N | 80.3 | Confident | 77.1 | Confident | 105 Ų | 105 | 134.8 Ų | 134.8 | 56% | 0.561 | 67% | 0.673 | S | S | * | * | E | Extended strand (participates in β ladder) | trans | -79 | 117.4 | 170.3 | -94.3 | -78.9 | 0 | 0 | 0 | 109.7 | R6 N12 D13 | R6-N8 PolarHBondContact O-N 2.8Å; N8-N12 CarbonylContact C-O 3.57Å; N8-N12 WeakPolarHBondContact CA-O 3.15Å; N8-D13 VanDerWaalsContact CG-OD1 3.32Å; N8-D13 PolarHBondContact ND2-OD1 3.46Å; N8-D13 PolarHBondContact OD1-OD1 3.21Å |
| 9 | F | 81.3 | Confident | 77.4 | Confident | 121 Ų | 121 | 131.9 Ų | 131.9 | 53% | 0.531 | 67% | 0.672 | S | S | . | * | E | Extended strand (participates in β ladder) | trans | -121.8 | 116.2 | 179 | -172.3 | -112.1 | 0 | 0 | 0 | 109.9 | V7 G11 N12 | V7-F9 PolarHBondContact O-N 2.84Å; F9-G11 PolarHBondContact O-N 3.49Å; F9-N12 PolarHBondContact N-O 3.26Å; F9-N12 PolarHBondContact O-N 3.22Å; F9-N12 VanDerWaalsContact O-N 3.09Å |
| 10 | H | 85.3 | Confident | 77.9 | Confident | 162 Ų | 162 | 136.5 Ų | 136.5 | 75% | 0.75 | 69% | 0.687 | S | S | * | * | T | Hydrogen-bonded Turn | trans | 49.6 | 41 | -175.3 | -64.1 | -66.8 | 0 | 0 | 0 | 114.5 | N12 | H10-N12 VanDerWaalsContact C-N 3.31Å; H10-N12 PolarHBondContact O-N 3.4Å |
| 11 | G | 87.6 | Confident | 78.2 | Confident | 68 Ų | 68 | 132.9 Ų | 132.9 | 70% | 0.701 | 69% | 0.685 | S | S | * | * | T | Hydrogen-bonded Turn | trans | 80.4 | 6.8 | 177.6 | 0 | 0 | 0 | 0 | 0 | 115 | F9 | F9-G11 PolarHBondContact O-N 3.49Š|
| 12 | N | 85 | Confident | 79.4 | Confident | 111 Ų | 111 | 126.8 Ų | 126.8 | 59% | 0.594 | 66% | 0.657 | S | S | * | * | E | Extended strand (participates in β ladder) | trans | -118.4 | 143.9 | 175.4 | -55.8 | -54.7 | 0 | 0 | 0 | 110.2 | N8 F9 H10 | N8-N12 CarbonylContact C-O 3.57Å; N8-N12 WeakPolarHBondContact CA-O 3.15Å; F9-N12 PolarHBondContact N-O 3.26Å; F9-N12 PolarHBondContact O-N 3.22Å; F9-N12 VanDerWaalsContact O-N 3.09Å; H10-N12 VanDerWaalsContact C-N 3.31Å; H10-N12 PolarHBondContact O-N 3.4Å |
| 13 | D | 85.5 | Confident | 80.5 | Confident | 110 Ų | 110 | 127.1 Ų | 127.1 | 59% | 0.588 | 66% | 0.656 | S | S | * | * | E | Extended strand (participates in β ladder) | trans | -68.6 | 131.1 | 170.1 | -73.5 | -30.4 | 0 | 0 | 0 | 109.8 | N8 | N8-D13 VanDerWaalsContact CG-OD1 3.32Å; N8-D13 PolarHBondContact ND2-OD1 3.46Å; N8-D13 PolarHBondContact OD1-OD1 3.21Å |
| 14 | L | 83.3 | Confident | 81.3 | Confident | 73 Ų | 73 | 128.2 Ų | 128.2 | 38% | 0.382 | 65% | 0.65 | S | S | . | * | P | Polyproline II helix | trans | -80.9 | 119.6 | 178.4 | -169.9 | 74.1 | 0 | 0 | 0 | 110.1 | V7 V16 | V7-L14 HydrophobicContact CB-CB 4.29Å; V7-L14 HydrophobicContact CB-CD2 4.44Å; V7-L14 WeakPolarHBondContact O-CB 3.44Å; V7-L14 PolarHBondContact O-N 3.39Å; L14-V16 HydrophobicContact CD2-CG2 3.8Å; L14-V16 HydrophobicContact CG-CG2 3.98Å |
| 15 | E | 82.4 | Confident | 81.7 | Confident | 175 Ų | 175 | 127.7 Ų | 127.7 | 82% | 0.818 | 65% | 0.65 | S | S | * | * | P | Polyproline II helix | trans | -89.8 | 128.1 | 167.4 | -65.2 | 180 | -176.8 | 0 | 0 | 109.3 | | |
| 16 | V | 81.9 | Confident | 82.3 | Confident | 85 Ų | 85 | 126.7 Ų | 126.7 | 52% | 0.515 | 65% | 0.651 | S | S | . | * | | | trans | -119.2 | 116.4 | -178.5 | -177.5 | 0 | 0 | 0 | 0 | 109.1 | L4 L14 | L4-V16 HydrophobicContact CB-CG2 4.09Å; L4-V16 HydrophobicContact CD1-CG2 4.5Å; L14-V16 HydrophobicContact CD2-CG2 3.8Å; L14-V16 HydrophobicContact CG-CG2 3.98Å |
| 17 | E | 86 | Confident | 82.8 | Confident | 175 Ų | 175 | 118.2 Ų | 118.2 | 82% | 0.818 | 63% | 0.631 | S | S | * | * | | | trans | -123.9 | 149.9 | 173.4 | -64 | -170.7 | 168.8 | 0 | 0 | 111.1 | | |
| 18 | F | 83.9 | Confident | 82.9 | Confident | 201 Ų | 201 | 121.2 Ų | 121.2 | 88% | 0.882 | 64% | 0.641 | S | S | * | * | | | trans | -78.4 | 125.3 | 174.5 | -71.5 | -73.9 | 0 | 0 | 0 | 111 | K20 | F18-K20 PolarHBondContact O-N 3.12Š|
| 19 | A | 84.2 | Confident | 82.9 | Confident | 79 Ų | 79 | 122.5 Ų | 122.5 | 65% | 0.653 | 65% | 0.645 | S | S | * | * | | | trans | -62.7 | 130.2 | 172.6 | 0 | 0 | 0 | 0 | 0 | 110.9 | G21 | A19-G21 PolarHBondContact O-N 3.08Š|
| 20 | K | 86.8 | Confident | 82.8 | Confident | 224 Ų | 224 | 125.2 Ų | 125.2 | 97% | 0.974 | 65% | 0.652 | S | S | * | * | S | Bend | trans | -78.3 | 7.4 | -178.8 | -66.9 | -177.8 | -179.4 | 174.4 | 0 | 114.8 | F18 | F18-K20 PolarHBondContact O-N 3.12Š|
| 21 | G | 84 | Confident | 81.9 | Confident | 61 Ų | 61 | 121.1 Ų | 121.1 | 63% | 0.629 | 64% | 0.642 | S | S | * | * | S | Bend | trans | 165.1 | -3.4 | -178.2 | 0 | 0 | 0 | 0 | 0 | 117.5 | A19 R23 | A19-G21 PolarHBondContact O-N 3.08Å; G21-R23 VanDerWaalsContact C-N 3.25Å; G21-R23 PolarHBondContact O-N 3.02Å |
| 22 | D | 78.2 | Confident | 80.8 | Confident | 110 Ų | 110 | 128 Ų | 128 | 59% | 0.588 | 65% | 0.652 | S | S | * | * | | | trans | -86.6 | 58.1 | -177.8 | -163.5 | 22.5 | 0 | 0 | 0 | 112.3 | K24 | D22-K24 PolarHBondContact O-N 3.22Å; D22-K24 VanDerWaalsContact OD1-CE 3.31Å; D22-K24 WeakPolarHBondContact OD1-CE 3.31Å; D22-K24 IonicContact OD1-NZ 3.83Å; D22-K24 IonicContact OD2-NZ 3.85Å |
| 23 | R | 82 | Confident | 79.4 | Confident | 234 Ų | 234 | 131.4 Ų | 131.4 | 88% | 0.883 | 66% | 0.658 | S | S | * | * | | | trans | -82.9 | 90.1 | 169.6 | -70.9 | -169.6 | 176.7 | 100.5 | 0.5 | 108.9 | G21 | G21-R23 VanDerWaalsContact C-N 3.25Å; G21-R23 PolarHBondContact O-N 3.02Å |
| 24 | K | 83.7 | Confident | 78 | Confident | 114 Ų | 114 | 131.7 Ų | 131.7 | 50% | 0.496 | 66% | 0.66 | S | S | . | * | | | trans | -80.9 | 131.7 | 165.9 | -71.7 | 176.2 | -176.7 | 154.5 | 0 | 109.9 | D22 E28 M29 | D22-K24 PolarHBondContact O-N 3.22Å; D22-K24 VanDerWaalsContact OD1-CE 3.31Å; D22-K24 WeakPolarHBondContact OD1-CE 3.31Å; D22-K24 IonicContact OD1-NZ 3.83Å; D22-K24 IonicContact OD2-NZ 3.85Å; K24-E28 HydrophobicContact CB-CB 4.15Å; K24-E28 HydrophobicContact CG-CB 4.4Å; K24-M29 HydrophobicContact CB-CG 3.78Å |
| 25 | T | 81.5 | Confident | 76.6 | Confident | 75 Ų | 75 | 131.1 Ų | 131.1 | 46% | 0.46 | 67% | 0.671 | S | S | . | * | | | trans | -64.9 | 153.2 | 167.3 | 62.5 | 0 | 0 | 0 | 0 | 109.6 | G27 E28 M29 | T25-G27 PolarHBondContact O-N 2.9Å; T25-E28 WeakPolarHBondContact CB-OE2 3.5Å; T25-E28 WeakPolarHBondContact CG2-OE2 3.44Å; T25-E28 PolarHBondContact N-OE2 2.59Å; T25-E28 PolarHBondContact O-N 2.97Å; T25-E28 VanDerWaalsContact OG1-CD 3.24Å; T25-E28 VanDerWaalsContact OG1-CG 3.26Å; T25-E28 WeakPolarHBondContact OG1-CG 3.1Å; T25-E28 PolarHBondContact OG1-N 3.33Å; T25-E28 PolarHBondContact OG1-OE2 2.72Å; T25-M29 PolarHBondContact O-N 3.49Å |
| 26 | P | 80 | Confident | 75.3 | Confident | 106 Ų | 106 | 129.1 Ų | 129.1 | 69% | 0.688 | 67% | 0.665 | S | S | * | * | H | α-helix | trans | -53.9 | -26.1 | 175 | -28.4 | 35.7 | 0 | 0 | 0 | 113.8 | R30 | P26-R30 WeakPolarHBondContact O-CG 3.09Å |
| 27 | G | 77.9 | Confident | 74.2 | Confident | 38 Ų | 38 | 130 Ų | 130 | 39% | 0.392 | 67% | 0.673 | S | S | . | * | H | α-helix | trans | -69.3 | -38 | 173.3 | 0 | 0 | 0 | 0 | 0 | 113.5 | T25 | T25-G27 PolarHBondContact O-N 2.9Å |
| 28 | E | 80.3 | Confident | 72.8 | Confident | 118 Ų | 118 | 133.3 Ų | 133.3 | 55% | 0.551 | 68% | 0.678 | S | S | * | * | H | α-helix | trans | -79.7 | -28.9 | 178.1 | -67.8 | 163.3 | 142.3 | 0 | 0 | 112.6 | K24 T25 R30 | K24-E28 HydrophobicContact CB-CB 4.15Å; K24-E28 HydrophobicContact CG-CB 4.4Å; T25-E28 WeakPolarHBondContact CB-OE2 3.5Å; T25-E28 WeakPolarHBondContact CG2-OE2 3.44Å; T25-E28 PolarHBondContact N-OE2 2.59Å; T25-E28 PolarHBondContact O-N 2.97Å; T25-E28 VanDerWaalsContact OG1-CD 3.24Å; T25-E28 VanDerWaalsContact OG1-CG 3.26Å; T25-E28 WeakPolarHBondContact OG1-CG 3.1Å; T25-E28 PolarHBondContact OG1-N 3.33Å; T25-E28 PolarHBondContact OG1-OE2 2.72Å; E28-R30 PolarHBondContact O-N 3.24Å |
| 29 | M | 81.2 | Confident | 71.4 | Confident | 133 Ų | 133 | 129 Ų | 129 | 66% | 0.655 | 67% | 0.668 | S | S | * | * | H | α-helix | trans | -65.4 | -22.4 | 174 | -70 | 178.8 | 67 | 0 | 0 | 113 | K24 T25 S31 | K24-M29 HydrophobicContact CB-CG 3.78Å; T25-M29 PolarHBondContact O-N 3.49Å; M29-S31 PolarHBondContact O-N 2.99Å |
| 30 | R | 78.2 | Confident | 69.8 | Low | 177 Ų | 177 | 128.6 Ų | 128.6 | 67% | 0.668 | 66% | 0.66 | S | S | * | * | S | Bend | trans | -65.3 | 102.2 | 173 | -68.1 | 172.1 | 121.3 | 143.9 | 3.9 | 107.2 | P26 E28 N34 | P26-R30 WeakPolarHBondContact O-CG 3.09Å; E28-R30 PolarHBondContact O-N 3.24Å; R30-N34 WeakPolarHBondContact CB-OD1 3.26Å |
| 31 | S | 67.3 | Low | 68.3 | Low | 77 Ų | 77 | 127 Ų | 127 | 54% | 0.538 | 65% | 0.649 | S | S | . | * | | | trans | -50.1 | 159.2 | 174.2 | 79.4 | 0 | 0 | 0 | 0 | 110.6 | M29 Y33 | M29-S31 PolarHBondContact O-N 2.99Å; S31-Y33 PolarHBondContact O-N 3.33Å |
| 32 | K | 63.2 | Low | 66.9 | Low | 212 Ų | 212 | 133.9 Ų | 133.9 | 92% | 0.922 | 66% | 0.657 | S | S | * | * | S | Bend | trans | -34.7 | 7 | -171 | -46 | -171.1 | -175.9 | -174.6 | 0 | 120.2 | N34 | K32-N34 VanDerWaalsContact C-N 3.31Š|
| 33 | Y | 55.5 | Low | 65.6 | Low | 183 Ų | 183 | 137.4 Ų | 137.4 | 72% | 0.718 | 67% | 0.667 | S | S | * | * | | | trans | -86 | 19.9 | 166.7 | -58.1 | -75.9 | 0 | 0 | 0 | 114.4 | S31 G35 | S31-Y33 PolarHBondContact O-N 3.33Å; Y33-G35 PolarHBondContact O-N 3.13Å |
| 34 | N | 57.1 | Low | 63.9 | Low | 116 Ų | 116 | 136.9 Ų | 136.9 | 62% | 0.62 | 67% | 0.665 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -68.7 | 37.9 | 163.3 | -76.8 | -1 | 0 | 0 | 0 | 112.2 | R30 K32 | R30-N34 WeakPolarHBondContact CB-OD1 3.26Å; K32-N34 VanDerWaalsContact C-N 3.31Å |
| 35 | G | 54.1 | Low | 62.5 | Low | 60 Ų | 60 | 136.3 Ų | 136.3 | 62% | 0.619 | 68% | 0.675 | S | S | * | * | T | Hydrogen-bonded Turn | trans | -162.9 | -1.6 | -166.7 | 0 | 0 | 0 | 0 | 0 | 117.6 | Y33 P37 | Y33-G35 PolarHBondContact O-N 3.13Å; G35-P37 VanDerWaalsContact O-CD 3.31Å; G35-P37 WeakPolarHBondContact O-CD 3.46Å |
| 36 | L | 55.2 | Low | 61.1 | Low | 133 Ų | 133 | 138.8 Ų | 138.8 | 70% | 0.696 | 69% | 0.692 | S | S | * | * | S | Bend | trans | -87.3 | 111.2 | 157.5 | -72.9 | 170.3 | 0 | 0 | 0 | 106.1 | R38 | L36-R38 PolarHBondContact O-N 3.36Š|
| 37 | P | 58.2 | Low | 60 | Low | 104 Ų | 104 | 138.6 Ų | 138.6 | 68% | 0.675 | 69% | 0.694 | S | S | * | * | | | trans | -49.9 | 125.8 | 163.9 | 22.5 | -30.7 | 0 | 0 | 0 | 104.9 | G35 T39 | G35-P37 VanDerWaalsContact O-CD 3.31Å; G35-P37 WeakPolarHBondContact O-CD 3.46Å; P37-T39 WeakPolarHBondContact O-CA 3.49Å; P37-T39 PolarHBondContact O-N 2.99Å |
| 38 | R | 57.4 | Low | 58.7 | Low | 244 Ų | 244 | 142 Ų | 142 | 92% | 0.921 | 71% | 0.709 | S | S | * | * | | | trans | -44.6 | 102.2 | 166.6 | -84.5 | 179.7 | 156.1 | -168.1 | -5.9 | 104.4 | L36 S40 | L36-R38 PolarHBondContact O-N 3.36Å; R38-S40 PolarHBondContact O-N 3.27Å |
| 39 | T | 54.6 | Low | 57.1 | Low | 112 Ų | 112 | 146.7 Ų | 146.7 | 69% | 0.687 | 72% | 0.721 | S | S | * | * | | | trans | -54.1 | 113.1 | -167 | 52.4 | 0 | 0 | 0 | 0 | 104.1 | P37 Y41 | P37-T39 WeakPolarHBondContact O-CA 3.49Å; P37-T39 PolarHBondContact O-N 2.99Å; T39-Y41 PolarHBondContact O-N 3.31Å |
| 40 | S | 49.9 | Very low | 55.8 | Low | 69 Ų | 69 | 151.7 Ų | 151.7 | 48% | 0.483 | 73% | 0.733 | S | S | . | * | | | trans | -63.7 | 99.9 | 177.7 | 59.7 | 0 | 0 | 0 | 0 | 103.6 | R38 R42 F43 | R38-S40 PolarHBondContact O-N 3.27Å; S40-R42 PolarHBondContact O-N 2.8Å; S40-F43 PolarHBondContact O-N 2.74Å |
| 41 | Y | 54.5 | Low | 54 | Low | 190 Ų | 190 | 150.7 Ų | 150.7 | 75% | 0.745 | 74% | 0.736 | S | S | * | * | G | 310 helix | trans | -57.6 | -1.9 | 174.3 | 47.1 | -91.5 | 0 | 0 | 0 | 111.5 | T39 F43 | T39-Y41 PolarHBondContact O-N 3.31Å; Y41-F43 VanDerWaalsContact C-N 3.25Å; Y41-F43 PolarHBondContact O-N 3.38Å |
| 42 | R | 55.1 | Low | 53 | Low | 207 Ų | 207 | 151.9 Ų | 151.9 | 78% | 0.781 | 74% | 0.744 | S | S | * | * | G | 310 helix | trans | -67.4 | -9.6 | 172.3 | -61.7 | -166.4 | -178.2 | -158.5 | 1.6 | 115.3 | S40 | S40-R42 PolarHBondContact O-N 2.8Š|
| 43 | F | 49.8 | Very low | 52.2 | Low | 183 Ų | 183 | 151.1 Ų | 151.1 | 80% | 0.803 | 74% | 0.74 | S | S | * | * | G | 310 helix | trans | -123.6 | 25 | 175.7 | -68.3 | -73.4 | 0 | 0 | 0 | 114.7 | S40 Y41 S45 | S40-F43 PolarHBondContact O-N 2.74Å; Y41-F43 VanDerWaalsContact C-N 3.25Å; Y41-F43 PolarHBondContact O-N 3.38Å; F43-S45 PolarHBondContact O-N 2.88Å |
| 44 | R | 46.4 | Very low | 51.9 | Low | 224 Ų | 224 | 153 Ų | 153 | 85% | 0.845 | 75% | 0.747 | S | S | * | * | | | trans | -78.6 | 105.7 | 165.5 | -97.2 | -176 | 175.7 | -148.2 | -0.9 | 109.3 | | |
| 45 | S | 54.3 | Low | 51.5 | Low | 101 Ų | 101 | 152.6 Ų | 152.6 | 71% | 0.706 | 75% | 0.752 | S | S | * | * | | | trans | -43.1 | 138.8 | 164.9 | -41.2 | 0 | 0 | 0 | 0 | 109.9 | F43 S47 | F43-S45 PolarHBondContact O-N 2.88Å; S45-S47 PolarHBondContact O-N 3Å |
| 46 | P | 53.9 | Low | 50.9 | Low | 127 Ų | 127 | 161.5 Ų | 161.5 | 83% | 0.825 | 77% | 0.767 | S | S | * | * | | | trans | -58.9 | 106.7 | 178.7 | -17.5 | 28.8 | 0 | 0 | 0 | 108.8 | | |
| 47 | S | 56.2 | Low | 50.3 | Low | 103 Ų | 103 | 165.3 Ų | 165.3 | 72% | 0.72 | 77% | 0.772 | S | S | * | * | | | trans | -57 | 131.4 | 175.4 | -178.2 | 0 | 0 | 0 | 0 | 108.4 | S45 R49 | S45-S47 PolarHBondContact O-N 3Å; S47-R49 PolarHBondContact O-N 2.85Å |
| 48 | P | 51.2 | Low | 49.3 | Very low | 109 Ų | 109 | 165.9 Ų | 165.9 | 71% | 0.708 | 78% | 0.779 | S | S | * | * | | | trans | -64.7 | 115.5 | -173 | -14 | 26.7 | 0 | 0 | 0 | 110.1 | R50 | P48-R50 PolarHBondContact O-N 3.02Š|
| 49 | R | 46.4 | Very low | 48.9 | Very low | 216 Ų | 216 | 159.9 Ų | 159.9 | 82% | 0.815 | 76% | 0.761 | S | S | * | * | | | trans | 15.3 | 80.4 | 147.3 | -63.9 | -179.5 | 177.3 | -160 | -1.4 | 114.4 | S47 H51 | S47-R49 PolarHBondContact O-N 2.85Å; R49-H51 VanDerWaalsContact C-N 3.28Å; R49-H51 PolarHBondContact O-CD2 2.74Å; R49-H51 PolarHBondContact O-N 2.96Å |
| 50 | R | 53.2 | Low | 48.4 | Very low | 239 Ų | 239 | 162.3 Ų | 162.3 | 90% | 0.902 | 77% | 0.77 | S | S | * | * | | | trans | -77.8 | 89.7 | 160.1 | -74 | -168.8 | -172.2 | -176.5 | 3 | 108.4 | P48 S52 | P48-R50 PolarHBondContact O-N 3.02Å; R50-S52 PolarHBondContact O-N 3.02Å; R50-S52 VanDerWaalsContact O-N 3.09Å |
| 51 | H | 41.5 | Very low | 48.1 | Very low | 156 Ų | 156 | 166.8 Ų | 166.8 | 72% | 0.722 | 78% | 0.783 | S | S | * | * | | | trans | -47.3 | 109.7 | 159.8 | -67.9 | -85.2 | 0 | 0 | 0 | 109.4 | R49 | R49-H51 VanDerWaalsContact C-N 3.28Å; R49-H51 PolarHBondContact O-CD2 2.74Å; R49-H51 PolarHBondContact O-N 2.96Å |
| 52 | S | 45.6 | Very low | 47.6 | Very low | 101 Ų | 101 | 163.1 Ų | 163.1 | 71% | 0.706 | 79% | 0.785 | S | S | * | * | | | trans | -125.3 | 92.4 | 160.6 | -167.1 | 0 | 0 | 0 | 0 | 107.9 | R50 R54 | R50-S52 PolarHBondContact O-N 3.02Å; R50-S52 VanDerWaalsContact O-N 3.09Å; S52-R54 PolarHBondContact O-N 3.07Å; S52-R54 VanDerWaalsContact O-N 3.11Å |
| 53 | K | 46.4 | Very low | 47.3 | Very low | 196 Ų | 196 | 160.2 Ų | 160.2 | 85% | 0.852 | 79% | 0.785 | S | S | * | * | | | trans | -67.3 | 97.6 | 169.8 | -65.3 | -171.9 | 178.9 | -178.4 | 0 | 108.2 | | |
| 54 | R | 48.4 | Very low | 47.4 | Very low | 224 Ų | 224 | 158.7 Ų | 158.7 | 85% | 0.845 | 79% | 0.785 | S | S | * | * | | | trans | -138.5 | 84.9 | 158.3 | -79.9 | -173.5 | 172.8 | 155.5 | -3.1 | 107 | S52 | S52-R54 PolarHBondContact O-N 3.07Å; S52-R54 VanDerWaalsContact O-N 3.11Å |
| 55 | S | 49.4 | Very low | 47.5 | Very low | 106 Ų | 106 | 152.6 Ų | 152.6 | 74% | 0.741 | 78% | 0.783 | S | S | * | * | | | | 73.7 | 89.5 | 92 | -174.3 | 0 | 0 | 0 | 0 | 111.2 | R57 | S55-R57 PolarHBondContact O-N 2.81Š|
| 56 | R | 40.5 | Very low | 47.6 | Very low | 247 Ų | 247 | 154.4 Ų | 154.4 | 93% | 0.932 | 78% | 0.783 | S | S | * | * | | | trans | 7.2 | 101.6 | 140.6 | -58.7 | 176 | -177.3 | 164.7 | -0.9 | 114.2 | | |
| 57 | R | 42.9 | Very low | 47.3 | Very low | 213 Ų | 213 | 157.1 Ų | 157.1 | 80% | 0.804 | 79% | 0.785 | S | S | * | * | | | trans | -159.7 | 110.9 | 144.4 | -122 | 179 | 166.1 | 145.3 | 2.7 | 110.2 | S55 E59 | S55-R57 PolarHBondContact O-N 2.81Å; R57-E59 WeakPolarHBondContact CD-OE2 3.36Å; R57-E59 WeakPolarHBondContact CG-OE2 3.31Å; R57-E59 IonicContact NE-OE1 3.31Å; R57-E59 IonicContact NE-OE2 3.75Å; R57-E59 PolarHBondContact NE-OE2 3.16Å; R57-E59 PolarHBondContact O-N 3.24Å |
| 58 | S | 38.8 | Very low | 46.9 | Very low | 116 Ų | 116 | 158.4 Ų | 158.4 | 81% | 0.811 | 79% | 0.788 | S | S | * | * | | | trans | -68.6 | 105.9 | 165.5 | 41.3 | 0 | 0 | 0 | 0 | 108.7 | | |
| 59 | E | 47 | Very low | 46.8 | Very low | 118 Ų | 118 | 157.4 Ų | 157.4 | 55% | 0.551 | 78% | 0.78 | S | S | * | * | | | trans | -157.6 | 77.7 | 170.7 | -95.1 | 130.3 | 156.7 | 0 | 0 | 108.6 | R57 H61 | R57-E59 WeakPolarHBondContact CD-OE2 3.36Å; R57-E59 WeakPolarHBondContact CG-OE2 3.31Å; R57-E59 IonicContact NE-OE1 3.31Å; R57-E59 IonicContact NE-OE2 3.75Å; R57-E59 PolarHBondContact NE-OE2 3.16Å; R57-E59 PolarHBondContact O-N 3.24Å; E59-H61 PolarHBondContact O-N 3.03Å; E59-H61 VanDerWaalsContact O-N 3.17Å |
| 60 | D | 44 | Very low | 47.3 | Very low | 164 Ų | 164 | 156.8 Ų | 156.8 | 88% | 0.877 | 78% | 0.783 | S | S | * | * | | | | 36.9 | 68.7 | 120.8 | -149.4 | 15.8 | 0 | 0 | 0 | 116.7 | | |
| 61 | H | 45.6 | Very low | 47.2 | Very low | 163 Ų | 163 | 151.6 Ų | 151.6 | 76% | 0.755 | 77% | 0.773 | S | S | * | * | | | trans | -129.4 | 110.1 | 169.1 | -86.5 | 39.6 | 0 | 0 | 0 | 110.3 | E59 D63 | E59-H61 PolarHBondContact O-N 3.03Å; E59-H61 VanDerWaalsContact O-N 3.17Å; H61-D63 PolarHBondContact O-N 3.09Å; H61-D63 VanDerWaalsContact O-N 3.16Å |
| 62 | S | 44.1 | Very low | 47.3 | Very low | 112 Ų | 112 | 147.9 Ų | 147.9 | 78% | 0.783 | 78% | 0.777 | S | S | * | * | | | trans | -62.6 | 95.5 | 165.6 | 45.2 | 0 | 0 | 0 | 0 | 110 | | |
| 63 | D | 48.7 | Very low | 47.3 | Very low | 146 Ų | 146 | 147.9 Ų | 147.9 | 78% | 0.781 | 78% | 0.777 | S | S | * | * | | | trans | -90.2 | 109.1 | 167.3 | -76.4 | -46.3 | 0 | 0 | 0 | 109 | H61 A65 | H61-D63 PolarHBondContact O-N 3.09Å; H61-D63 VanDerWaalsContact O-N 3.16Å; D63-A65 VanDerWaalsContact C-N 3.29Å; D63-A65 PolarHBondContact O-N 3.17Å |
| 64 | D | 51.3 | Low | 47.6 | Very low | 152 Ų | 152 | 144.2 Ų | 144.2 | 81% | 0.813 | 77% | 0.773 | S | S | * | * | | | trans | -50.6 | 86.2 | 168.5 | -72.5 | -52 | 0 | 0 | 0 | 111.1 | I66 | D64-I66 VanDerWaalsContact C-N 3.34Å; D64-I66 PolarHBondContact O-N 3.11Å |
| 65 | A | 49.1 | Very low | 47.7 | Very low | 95 Ų | 95 | 142.3 Ų | 142.3 | 79% | 0.785 | 77% | 0.771 | S | S | * | * | | | trans | -74 | 91.5 | 169.6 | 0 | 0 | 0 | 0 | 0 | 108.6 | D63 E67 | D63-A65 VanDerWaalsContact C-N 3.29Å; D63-A65 PolarHBondContact O-N 3.17Å; A65-E67 PolarHBondContact O-N 3.49Å; A65-E67 VanDerWaalsContact O-N 3.07Å |
| 66 | I | 54.9 | Low | 47.8 | Very low | 139 Ų | 139 | 146.1 Ų | 146.1 | 71% | 0.713 | 78% | 0.777 | S | S | * | * | | | trans | -59.9 | 109.4 | 167.5 | 48.4 | 165.9 | 0 | 0 | 0 | 109.2 | D64 V68 | D64-I66 VanDerWaalsContact C-N 3.34Å; D64-I66 PolarHBondContact O-N 3.11Å; I66-V68 PolarHBondContact O-N 3.31Å |
| 67 | E | 48.9 | Very low | 48.5 | Very low | 184 Ų | 184 | 141.5 Ų | 141.5 | 86% | 0.86 | 77% | 0.771 | S | S | * | * | | | trans | -64.5 | 101.8 | 166.3 | -80.9 | -143.1 | 146.4 | 0 | 0 | 108.7 | A65 V69 | A65-E67 PolarHBondContact O-N 3.49Å; A65-E67 VanDerWaalsContact O-N 3.07Å; E67-V69 PolarHBondContact O-N 2.78Å |
| 68 | V | 46.6 | Very low | 48.8 | Very low | 131 Ų | 131 | 139.6 Ų | 139.6 | 79% | 0.794 | 77% | 0.771 | S | S | * | * | | | trans | -71.2 | 95.9 | 167.7 | -102.9 | 0 | 0 | 0 | 0 | 108.3 | I66 | I66-V68 PolarHBondContact O-N 3.31Š|
| 69 | V | 50.5 | Low | 49.3 | Very low | 88 Ų | 88 | 143.3 Ų | 143.3 | 53% | 0.533 | 77% | 0.773 | S | S | . | * | | | trans | -60 | 138.1 | 163 | -177.1 | 0 | 0 | 0 | 0 | 107.6 | E67 D71 G72 | E67-V69 PolarHBondContact O-N 2.78Å; V69-D71 PolarHBondContact O-N 2.65Å; V69-G72 PolarHBondContact O-N 2.86Å |
| 70 | K | 55.6 | Low | 49.3 | Very low | 202 Ų | 202 | 146.2 Ų | 146.2 | 88% | 0.878 | 79% | 0.786 | S | S | * | * | S | Bend | trans | -55.9 | 4.5 | -168.8 | -160.1 | 168.5 | 170.2 | -174.1 | 0 | 116.7 | | |
| 71 | D | 51.6 | Low | 49.2 | Very low | 131 Ų | 131 | 141.2 Ų | 141.2 | 70% | 0.701 | 77% | 0.773 | S | S | * | * | S | Bend | trans | -128.4 | 42.7 | -174.6 | -60.6 | -40.7 | 0 | 0 | 0 | 112.7 | V69 S73 | V69-D71 PolarHBondContact O-N 2.65Å; D71-S73 PolarHBondContact O-N 2.99Å; D71-S73 PolarHBondContact O-OG 2.71Å |
| 72 | G | 42.9 | Very low | 49.1 | Very low | 77 Ų | 77 | 144.6 Ų | 144.6 | 79% | 0.794 | 78% | 0.779 | S | S | * | * | | | trans | 57.1 | 7.1 | 152.9 | 0 | 0 | 0 | 0 | 0 | 119.6 | V69 | V69-G72 PolarHBondContact O-N 2.86Š|
| 73 | S | 46.7 | Very low | 49.3 | Very low | 101 Ų | 101 | 148 Ų | 148 | 71% | 0.706 | 78% | 0.783 | S | S | * | * | | | trans | -107.3 | 123.4 | -172.5 | -56.4 | 0 | 0 | 0 | 0 | 110 | D71 K75 | D71-S73 PolarHBondContact O-N 2.99Å; D71-S73 PolarHBondContact O-OG 2.71Å; S73-K75 PolarHBondContact O-N 3.06Å |
| 74 | P | 52.8 | Low | 48.8 | Very low | 120 Ų | 120 | 146.5 Ų | 146.5 | 78% | 0.779 | 78% | 0.783 | S | S | * | * | | | trans | -63 | 123.1 | 175 | 24.6 | -29.8 | 0 | 0 | 0 | 109.1 | E76 | P74-E76 PolarHBondContact O-N 3.4Š|
| 75 | K | 50.8 | Low | 48.6 | Very low | 184 Ų | 184 | 144.4 Ų | 144.4 | 80% | 0.8 | 78% | 0.78 | S | S | * | * | | | trans | -78.6 | 110.8 | 175.7 | -132.1 | -177.5 | -179.7 | -177.6 | 0 | 108 | S73 N77 | S73-K75 PolarHBondContact O-N 3.06Å; K75-N77 PolarHBondContact O-N 3.46Å; K75-N77 VanDerWaalsContact O-N 3.13Å |
| 76 | E | 50.7 | Low | 48.1 | Very low | 185 Ų | 185 | 145.7 Ų | 145.7 | 86% | 0.864 | 78% | 0.784 | S | S | * | * | | | trans | -67.4 | 103.4 | 173.5 | -12.2 | -168.7 | 154.2 | 0 | 0 | 107.4 | P74 E78 | P74-E76 PolarHBondContact O-N 3.4Å; E76-E78 PolarHBondContact O-N 3.27Å |
| 77 | N | 54.1 | Low | 47.3 | Very low | 150 Ų | 150 | 142.8 Ų | 142.8 | 80% | 0.802 | 79% | 0.789 | S | S | * | * | | | trans | -90.9 | 95.9 | 179.6 | 54.5 | -8.2 | 0 | 0 | 0 | 110.3 | K75 | K75-N77 PolarHBondContact O-N 3.46Å; K75-N77 VanDerWaalsContact O-N 3.13Å |
| 78 | E | 49.7 | Very low | 46.9 | Very low | 173 Ų | 173 | 139.4 Ų | 139.4 | 81% | 0.808 | 79% | 0.785 | S | S | * | * | | | trans | -57.3 | 134 | 168.2 | -75.1 | 174.9 | 112.6 | 0 | 0 | 112 | E76 H80 | E76-E78 PolarHBondContact O-N 3.27Å; E78-H80 PolarHBondContact O-N 3.36Å |
| 79 | K | 49.7 | Very low | 46.9 | Very low | 195 Ų | 195 | 142 Ų | 142 | 85% | 0.848 | 79% | 0.789 | S | S | * | * | | | trans | -69.7 | 92.2 | -174.8 | -71.1 | 170.7 | 167 | 173 | 0 | 114.2 | | |
| 80 | H | 48 | Very low | 46.6 | Very low | 178 Ų | 178 | 142 Ų | 142 | 82% | 0.824 | 79% | 0.793 | S | S | * | * | | | trans | -152.9 | 139 | 162.1 | -55.8 | -74.2 | 0 | 0 | 0 | 108.8 | E78 | E78-H80 PolarHBondContact O-N 3.36Š|
| 81 | G | 40.7 | Very low | 46.1 | Very low | 60 Ų | 60 | 140.6 Ų | 140.6 | 62% | 0.619 | 79% | 0.789 | S | S | * | * | | | cis | 172.2 | 141.7 | 12.5 | 0 | 0 | 0 | 0 | 0 | 105.7 | | |
| 82 | R | 44.6 | Very low | 45.6 | Very low | 234 Ų | 234 | 142.2 Ų | 142.2 | 88% | 0.883 | 79% | 0.792 | S | S | * | * | | | trans | -71.3 | 121.8 | -169 | -60.4 | 165.6 | 171.3 | -168.6 | -4.3 | 113.1 | | |
| 83 | H | 47.5 | Very low | 45.7 | Very low | 184 Ų | 184 | 142.7 Ų | 142.7 | 85% | 0.852 | 78% | 0.783 | S | S | * | * | | | trans | -147 | 109.1 | 157.5 | -42.3 | -74.4 | 0 | 0 | 0 | 112.1 | | |
| 84 | S | 38.1 | Very low | 45.8 | Very low | 113 Ų | 113 | 149.1 Ų | 149.1 | 79% | 0.79 | 79% | 0.792 | S | S | * | * | | | trans | -80.4 | 173.7 | 173.9 | -47.3 | 0 | 0 | 0 | 0 | 112.6 | | |
| 85 | S | 46.6 | Very low | 45.2 | Very low | 108 Ų | 108 | 149.2 Ų | 149.2 | 76% | 0.755 | 80% | 0.795 | S | S | * | * | | | trans | 96.2 | 96 | 164.1 | 70.8 | 0 | 0 | 0 | 0 | 115.7 | | |
| 86 | S | 38.7 | Very low | 45.4 | Very low | 122 Ų | 122 | 146.5 Ų | 146.5 | 85% | 0.853 | 79% | 0.794 | S | S | * | * | | | | 73.5 | 108.9 | 81.2 | 73.8 | 0 | 0 | 0 | 0 | 113.2 | | |
| 87 | G | 38.9 | Very low | 45.6 | Very low | 79 Ų | 79 | 143.4 Ų | 143.4 | 81% | 0.814 | 79% | 0.788 | S | S | * | * | | | trans | -174.8 | 85.5 | 174 | 0 | 0 | 0 | 0 | 0 | 110.7 | | |
| 88 | S | 41 | Very low | 45.6 | Very low | 112 Ų | 112 | 141.4 Ų | 141.4 | 78% | 0.783 | 78% | 0.783 | S | S | * | * | | | trans | -70.2 | 172.1 | 175.4 | -53.8 | 0 | 0 | 0 | 0 | 112 | | |
| 89 | E | 45.3 | Very low | 45.4 | Very low | 187 Ų | 187 | 142.2 Ų | 142.2 | 87% | 0.874 | 79% | 0.787 | S | S | * | * | | | trans | 89.1 | 141.6 | 165.8 | -52.4 | -173.4 | 105 | 0 | 0 | 115.7 | | |
| 90 | S | 45.6 | Very low | 45.2 | Very low | 88 Ų | 88 | 142.3 Ų | 142.3 | 62% | 0.615 | 78% | 0.782 | S | S | * | * | | | cis | -172.9 | 158.1 | -21.3 | 63.3 | 0 | 0 | 0 | 0 | 105.8 | | |
| 91 | Q | 45.2 | Very low | 45.2 | Very low | 172 Ų | 172 | 140.3 Ų | 140.3 | 80% | 0.804 | 78% | 0.778 | S | S | * | * | | | trans | 73.2 | 142.1 | 153.1 | -58.3 | -170.2 | -13.9 | 0 | 0 | 121.2 | | |
| 92 | H | 39.9 | Very low | 45.5 | Very low | 164 Ų | 164 | 144.7 Ų | 144.7 | 76% | 0.759 | 78% | 0.784 | S | S | * | * | | | trans | 94.2 | 93.2 | 147.7 | -96.9 | 36.1 | 0 | 0 | 0 | 119.4 | | |
| 93 | S | 45.2 | Very low | 45.6 | Very low | 88 Ų | 88 | 138.2 Ų | 138.2 | 62% | 0.615 | 77% | 0.774 | S | S | * | * | | | | 56.5 | 108.5 | 115.5 | -49.7 | 0 | 0 | 0 | 0 | 117.4 | | |
| 94 | R | 48.6 | Very low | 45.5 | Very low | 235 Ų | 235 | 140.8 Ų | 140.8 | 89% | 0.887 | 78% | 0.777 | S | S | * | * | | | | -178.4 | 111.4 | 122 | -96.9 | 154.3 | -179.4 | -178.4 | 0.6 | 111.8 | V96 | R94-V96 PolarHBondContact O-N 2.81Š|
| 95 | S | 40.7 | Very low | 46.3 | Very low | 122 Ų | 122 | 140.9 Ų | 140.9 | 85% | 0.853 | 78% | 0.777 | S | S | * | * | | | trans | -58.2 | 118.6 | 157.4 | 40.1 | 0 | 0 | 0 | 0 | 110.4 | | |
| 96 | V | 55.2 | Low | 46.5 | Very low | 127 Ų | 127 | 141.7 Ų | 141.7 | 77% | 0.77 | 78% | 0.78 | S | S | * | * | | | trans | -131.6 | 100.7 | 163.5 | -171 | 0 | 0 | 0 | 0 | 106.7 | R94 P98 | R94-V96 PolarHBondContact O-N 2.81Å; V96-P98 WeakPolarHBondContact O-CD 3.35Å |
| 97 | T | 55.3 | Low | 47.1 | Very low | 121 Ų | 121 | 140.4 Ų | 140.4 | 74% | 0.742 | 77% | 0.771 | S | S | * | * | | | trans | -76.3 | 123.1 | 171.4 | 46.2 | 0 | 0 | 0 | 0 | 108.9 | E99 | T97-E99 PolarHBondContact O-N 3.27Š|
| 98 | P | 53.2 | Low | 47.6 | Very low | 108 Ų | 108 | 145.6 Ų | 145.6 | 70% | 0.701 | 77% | 0.773 | S | S | * | * | | | trans | -81.7 | 111.2 | 157.4 | 3.3 | 15.6 | 0 | 0 | 0 | 106.9 | V96 R100 | V96-P98 WeakPolarHBondContact O-CD 3.35Å; P98-R100 VanDerWaalsContact C-N 3.34Å; P98-R100 PolarHBondContact O-N 3.11Å |
| 99 | E | 45.1 | Very low | 48.2 | Very low | 190 Ų | 190 | 147.7 Ų | 147.7 | 89% | 0.888 | 77% | 0.771 | S | S | * | * | | | trans | -55.3 | 100.2 | 165.2 | -67.5 | -165.8 | 142.5 | 0 | 0 | 108.3 | T97 D101 | T97-E99 PolarHBondContact O-N 3.27Å; E99-D101 PolarHBondContact O-N 3.44Å |
| 100 | R | 46 | Very low | 48.5 | Very low | 196 Ų | 196 | 146.3 Ų | 146.3 | 74% | 0.74 | 77% | 0.769 | S | S | * | * | | | trans | -96.6 | 90.8 | 179.2 | -154.5 | -178.3 | -85.6 | -175.3 | -10.3 | 107 | P98 M102 | P98-R100 VanDerWaalsContact C-N 3.34Å; P98-R100 PolarHBondContact O-N 3.11Å; R100-M102 VanDerWaalsContact CD-CE 3.47Å; R100-M102 HydrophobicContact CG-CE 3.63Å; R100-M102 HydrophobicContact CG-CG 4.35Å; R100-M102 WeakPolarHBondContact O-CG 3.43Å; R100-M102 PolarHBondContact O-N 3.36Å |
| 101 | D | 48.8 | Very low | 48.9 | Very low | 137 Ų | 137 | 146.5 Ų | 146.5 | 73% | 0.733 | 77% | 0.77 | S | S | * | * | | | trans | -54 | 105.1 | 171.6 | -161.9 | -5.4 | 0 | 0 | 0 | 109.4 | E99 S103 | E99-D101 PolarHBondContact O-N 3.44Å; D101-S103 PolarHBondContact OD1-OG 3.15Å |
| 102 | M | 46.1 | Very low | 48.7 | Very low | 151 Ų | 151 | 141.9 Ų | 141.9 | 74% | 0.744 | 77% | 0.769 | S | S | * | * | | | trans | -119.3 | 40.8 | -173.6 | -79 | -72.3 | 158 | 0 | 0 | 110.7 | R100 | R100-M102 VanDerWaalsContact CD-CE 3.47Å; R100-M102 HydrophobicContact CG-CE 3.63Å; R100-M102 HydrophobicContact CG-CG 4.35Å; R100-M102 WeakPolarHBondContact O-CG 3.43Å; R100-M102 PolarHBondContact O-N 3.36Å |
| 103 | S | 47 | Very low | 49.3 | Very low | 98 Ų | 98 | 142.4 Ų | 142.4 | 69% | 0.685 | 77% | 0.772 | S | S | * | * | | | trans | -101.6 | 53.6 | -176.6 | -37.1 | 0 | 0 | 0 | 0 | 111.2 | D101 | D101-S103 PolarHBondContact OD1-OG 3.15Š|
| 104 | R | 46.1 | Very low | 49.5 | Very low | 239 Ų | 239 | 146.4 Ų | 146.4 | 90% | 0.902 | 78% | 0.781 | S | S | * | * | | | trans | -135.3 | 79.8 | 169.9 | -85 | -171.7 | 177.1 | -170.4 | -0.7 | 110.8 | P106 | R104-P106 WeakPolarHBondContact O-CD 3.45Š|
| 105 | S | 54.2 | Low | 49.8 | Very low | 115 Ų | 115 | 142.9 Ų | 142.9 | 80% | 0.804 | 78% | 0.78 | S | S | * | * | | | trans | -64.2 | 121.5 | 159.8 | -59.6 | 0 | 0 | 0 | 0 | 109.2 | S107 | S105-S107 PolarHBondContact O-N 3.07Å; S105-S107 VanDerWaalsContact O-N 3.11Å |
| 106 | P | 50.9 | Low | 49.9 | Very low | 125 Ų | 125 | 140.6 Ų | 140.6 | 81% | 0.812 | 78% | 0.775 | S | S | * | * | | | trans | -75.2 | 99.2 | 168 | -7.9 | 25.4 | 0 | 0 | 0 | 107.9 | R104 H108 | R104-P106 WeakPolarHBondContact O-CD 3.45Å; P106-H108 PolarHBondContact O-N 3.11Å; P106-H108 VanDerWaalsContact O-N 3.07Å |
| 107 | S | 51.7 | Low | 49.7 | Very low | 94 Ų | 94 | 143 Ų | 143 | 66% | 0.657 | 78% | 0.778 | S | S | * | * | | | trans | -68.1 | 99.6 | 165 | 46 | 0 | 0 | 0 | 0 | 108.1 | S105 H109 | S105-S107 PolarHBondContact O-N 3.07Å; S105-S107 VanDerWaalsContact O-N 3.11Å; S107-H109 PolarHBondContact O-N 2.92Å; S107-H109 VanDerWaalsContact O-N 3.15Å |
| 108 | H | 48.9 | Very low | 49.6 | Very low | 189 Ų | 189 | 142.7 Ų | 142.7 | 88% | 0.875 | 78% | 0.778 | S | S | * | * | | | trans | -77.2 | 97.1 | 170.8 | -133.3 | 14 | 0 | 0 | 0 | 107.6 | P106 D110 | P106-H108 PolarHBondContact O-N 3.11Å; P106-H108 VanDerWaalsContact O-N 3.07Å; H108-D110 PolarHBondContact O-N 3.06Å |
| 109 | H | 54.1 | Low | 49.2 | Very low | 156 Ų | 156 | 142.6 Ų | 142.6 | 72% | 0.722 | 78% | 0.78 | S | S | * | * | | | trans | -77 | 104.8 | 164.9 | -74.3 | -90.9 | 0 | 0 | 0 | 107.5 | S107 S111 | S107-H109 PolarHBondContact O-N 2.92Å; S107-H109 VanDerWaalsContact O-N 3.15Å; H109-S111 PolarHBondContact O-N 3.42Å |
| 110 | D | 50.7 | Low | 49.7 | Very low | 158 Ų | 158 | 144.6 Ų | 144.6 | 85% | 0.845 | 78% | 0.779 | S | S | * | * | | | trans | -89.7 | 82.5 | 164 | -172.4 | 34.5 | 0 | 0 | 0 | 106.8 | H108 | H108-D110 PolarHBondContact O-N 3.06Š|
| 111 | S | 53.1 | Low | 50 | Low | 91 Ų | 91 | 140.5 Ų | 140.5 | 64% | 0.636 | 78% | 0.78 | S | S | * | * | | | trans | -85.3 | 104.3 | 167.7 | 49.5 | 0 | 0 | 0 | 0 | 107.3 | H109 E113 | H109-S111 PolarHBondContact O-N 3.42Å; S111-E113 PolarHBondContact O-N 2.88Å; S111-E113 VanDerWaalsContact O-N 3.11Å |
| 112 | G | 41.4 | Very low | 49.9 | Very low | 76 Ų | 76 | 139.9 Ų | 139.9 | 78% | 0.784 | 79% | 0.787 | S | S | * | * | | | trans | -58.2 | 111 | 174.5 | 0 | 0 | 0 | 0 | 0 | 111.2 | | |
| 113 | E | 52.7 | Low | 50.2 | Low | 175 Ų | 175 | 144.5 Ų | 144.5 | 82% | 0.818 | 80% | 0.796 | S | S | * | * | | | trans | -106.1 | 102.9 | 163.7 | -71.7 | -175.9 | 127.5 | 0 | 0 | 107.4 | S111 N115 | S111-E113 PolarHBondContact O-N 2.88Å; S111-E113 VanDerWaalsContact O-N 3.11Å; E113-N115 PolarHBondContact O-N 3.47Å |
| 114 | E | 49 | Very low | 50.6 | Low | 172 Ų | 172 | 148.7 Ų | 148.7 | 80% | 0.804 | 81% | 0.805 | S | S | * | * | | | | 10.2 | 110.3 | 129.1 | -180 | -177.3 | 173.9 | 0 | 0 | 113.8 | | |
| 115 | N | 55.1 | Low | 50.5 | Low | 161 Ų | 161 | 141.2 Ų | 141.2 | 86% | 0.861 | 80% | 0.803 | S | S | * | * | | | trans | 177.5 | 118.1 | 141.8 | -89.5 | -47.5 | 0 | 0 | 0 | 111.9 | E113 | E113-N115 PolarHBondContact O-N 3.47Š|
| 116 | G | 43.3 | Very low | 50.5 | Low | 73 Ų | 73 | 140.8 Ų | 140.8 | 75% | 0.753 | 80% | 0.8 | S | S | * | * | | | trans | 97.4 | 83.3 | 147.2 | 0 | 0 | 0 | 0 | 0 | 117.9 | | |
| 117 | Q | 51.5 | Low | 50.8 | Low | 179 Ų | 179 | 143.2 Ų | 143.2 | 84% | 0.836 | 80% | 0.8 | S | S | * | * | | | trans | -54.3 | 148 | 159.4 | -64.1 | 173.4 | -95.7 | 0 | 0 | 111.5 | | |
| 118 | P | 53.1 | Low | 50.8 | Low | 113 Ų | 113 | 145.8 Ų | 145.8 | 73% | 0.734 | 81% | 0.807 | S | S | * | * | | | | -122.5 | 115.2 | 129.6 | 32.4 | -24.9 | 0 | 0 | 0 | 110.3 | R120 | P118-R120 PolarHBondContact O-N 3.45Š|
| 119 | S | 45.1 | Very low | 51.3 | Low | 106 Ų | 106 | 144.7 Ų | 144.7 | 74% | 0.741 | 81% | 0.807 | S | S | * | * | | | trans | -53.9 | 119.5 | 171.3 | -52.9 | 0 | 0 | 0 | 0 | 110.9 | | |
| 120 | R | 54.3 | Low | 51.5 | Low | 232 Ų | 232 | 142 Ų | 142 | 88% | 0.875 | 81% | 0.812 | S | S | * | * | | | trans | -125.6 | 90.8 | 164.8 | -75.4 | -169.7 | 168 | -175.6 | -2.5 | 110.1 | P118 | P118-R120 PolarHBondContact O-N 3.45Š|
| 121 | S | 52.4 | Low | 51.6 | Low | 110 Ų | 110 | 143.4 Ų | 143.4 | 77% | 0.769 | 81% | 0.813 | S | S | * | * | | | trans | 24.5 | 111 | 145.7 | 59.9 | 0 | 0 | 0 | 0 | 118.1 | | |
| 122 | S | 46.5 | Very low | 51.7 | Low | 125 Ų | 125 | 144.4 Ų | 144.4 | 87% | 0.874 | 82% | 0.82 | S | S | * | * | | | trans | -61.6 | 124 | 155.3 | -26.1 | 0 | 0 | 0 | 0 | 109.7 | | |
| 123 | R | 53.1 | Low | 52.5 | Low | 247 Ų | 247 | 147.7 Ų | 147.7 | 93% | 0.932 | 83% | 0.825 | S | S | * | * | | | trans | -142.1 | 74.4 | 160 | -167 | 173.2 | -176.4 | -177.8 | -0.1 | 108 | | |
| 124 | E | 55.8 | Low | 52.7 | Low | 186 Ų | 186 | 145.2 Ų | 145.2 | 87% | 0.869 | 83% | 0.827 | S | S | * | * | | | trans | -78.1 | 141.9 | 163.6 | -79.1 | -175.9 | 137.6 | 0 | 0 | 109.3 | | |
| 125 | G | 42.9 | Very low | 53.3 | Low | 83 Ų | 83 | 140.5 Ų | 140.5 | 86% | 0.856 | 83% | 0.825 | S | S | * | * | | | trans | -64.4 | 136.2 | -165.1 | 0 | 0 | 0 | 0 | 0 | 114.4 | | |
| 126 | S | 55 | Low | 54.1 | Low | 106 Ų | 106 | 142 Ų | 142 | 74% | 0.741 | 83% | 0.826 | S | S | * | * | | | trans | -106.3 | 113 | 165.1 | -10.6 | 0 | 0 | 0 | 0 | 107.6 | | |
| 127 | Q | 56.2 | Low | 55.1 | Low | 176 Ų | 176 | 145.9 Ų | 145.9 | 82% | 0.822 | 83% | 0.829 | S | S | * | * | | | trans | 41.2 | 122.4 | 137.9 | -72.9 | 167 | -81.9 | 0 | 0 | 119.8 | | |
| 128 | D | 52.7 | Low | 56.2 | Low | 148 Ų | 148 | 144.8 Ų | 144.8 | 79% | 0.791 | 83% | 0.827 | S | S | * | * | | | trans | -33.2 | 137.1 | 152.7 | -45.8 | -73.9 | 0 | 0 | 0 | 112.5 | | |
| 129 | D | 58.7 | Low | 57.3 | Low | 165 Ų | 165 | 145.3 Ų | 145.3 | 88% | 0.882 | 83% | 0.828 | S | S | * | * | | | trans | -175.9 | 136.5 | 140.4 | -88.7 | -39.9 | 0 | 0 | 0 | 110.8 | | |
| 130 | A | 57.9 | Low | 58.5 | Low | 101 Ų | 101 | 150.2 Ų | 150.2 | 84% | 0.835 | 83% | 0.832 | S | S | * | * | | | trans | 76.1 | 109.6 | 154.7 | 0 | 0 | 0 | 0 | 0 | 120.1 | | |
| 131 | E | 54.6 | Low | 59.3 | Low | 186 Ų | 186 | 144.9 Ų | 144.9 | 87% | 0.869 | 83% | 0.827 | S | S | * | * | | | trans | -55.5 | 166.7 | 162.2 | -50.7 | 176.7 | 124.6 | 0 | 0 | 113.6 | | |
| 132 | S | 54.8 | Low | 60.1 | Low | 112 Ų | 112 | 152.6 Ų | 152.6 | 78% | 0.783 | 85% | 0.851 | S | S | * | * | | | trans | 98.8 | 93.2 | 160.5 | -50.1 | 0 | 0 | 0 | 0 | 117.2 | | |
| 133 | V | 58.4 | Low | 60.8 | Low | 146 Ų | 146 | 154 Ų | 154 | 89% | 0.885 | 85% | 0.85 | S | S | * | * | | | trans | -139.1 | 106.4 | 134.8 | -172.4 | 0 | 0 | 0 | 0 | 108.5 | | |
| 134 | S | 56.8 | Low | 61.2 | Low | 122 Ų | 122 | 149.1 Ų | 149.1 | 85% | 0.853 | 85% | 0.846 | S | S | * | * | | | trans | -65.2 | 131.2 | 163.4 | 51.1 | 0 | 0 | 0 | 0 | 109.9 | | |
| 135 | G | 62.1 | Low | 61.5 | Low | 73 Ų | 73 | 147.1 Ų | 147.1 | 75% | 0.753 | 84% | 0.844 | S | S | * | * | | | trans | -147.2 | 95.6 | 175.8 | 0 | 0 | 0 | 0 | 0 | 111.2 | | |
| 136 | E | 70.8 | Confident | 62.6 | Low | 192 Ų | 192 | 150.8 Ų | 150.8 | 90% | 0.897 | 84% | 0.844 | S | S | * | * | | | trans | 38.4 | 125.9 | 146.5 | -144.7 | 166.2 | 176.2 | 0 | 0 | 121 | | |
| 137 | I | 64.7 | Low | 63 | Low | 156 Ų | 156 | 153.6 Ų | 153.6 | 80% | 0.8 | 85% | 0.85 | S | S | * | * | P | Polyproline II helix | trans | -77.2 | 129.2 | 179.5 | -59.2 | 161.8 | 0 | 0 | 0 | 109.3 | | |
| 138 | I | 73.7 | Confident | 63.5 | Low | 156 Ų | 156 | 152.1 Ų | 152.1 | 80% | 0.8 | 85% | 0.852 | S | S | * | * | P | Polyproline II helix | trans | -102.4 | 118.2 | 165.6 | -57.8 | 176.7 | 0 | 0 | 0 | 108.5 | | |
| 139 | T | 76.8 | Confident | 64.3 | Low | 124 Ų | 124 | 152.4 Ų | 152.4 | 76% | 0.761 | 86% | 0.856 | S | S | * | * | P | Polyproline II helix | trans | -78.7 | 139.7 | 177.4 | -53.4 | 0 | 0 | 0 | 0 | 111.2 | | |
| 140 | Y | 70.5 | Confident | 64.7 | Low | 209 Ų | 209 | 151.5 Ų | 151.5 | 82% | 0.82 | 85% | 0.854 | S | S | * | * | P | Polyproline II helix | trans | -77.1 | 153.5 | 175.3 | -66.9 | -83.4 | 0 | 0 | 0 | 112 | | |
| 141 | P | 71.9 | Confident | 65.3 | Low | 120 Ų | 120 | 155.7 Ų | 155.7 | 78% | 0.779 | 86% | 0.856 | S | S | * | * | P | Polyproline II helix | trans | -73.9 | 158.5 | -178.4 | 31.6 | -34.5 | 0 | 0 | 0 | 112.4 | | |
| 142 | Q | 68.1 | Low | 66.2 | Low | 272 Ų | 272 | 152.9 Ų | 152.9 | 100% | 1.271 | 86% | 0.855 | S | S | * | * | | | trans | -78.7 | 0 | 166.4 | -74.5 | -170.3 | -9.7 | 0 | 0 | 111.8 | | |